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LaBe3Ir2

Alexandria ALEX

Alex-ID: agm017705519 · Space group: Cmcm (#63)

Basic Information

Formula
LaBe3Ir2
Alex-ID
agm017705519
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
177.80
ų
Cell a
5.7601
Å
Cell b
5.7601
Å
Cell c
5.5755
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaBe3Ir2
La
2.00 · 16.7%
Be
6.00 · 50.0%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-0.5712
eV/atom
Corrected total energy
-74.5106
eV
Raw total energy
-74.5106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1770_spg63

Decomposition

Be3Ir La5Ir3 Be2Ir

Computed at

2025-04-15 04:17:43

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017705519).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm017705519
data_agm017705519
_cell_length_a     5.76014
_cell_length_b     5.76014
_cell_length_c     5.57554
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.02405
_cell_volume       177.80404
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.33390 0.33390 0.75000 1.00000
  La2 La 0.66610 0.66610 0.25000 1.00000
  Be1 Be 0.08668 0.46990 0.25000 1.00000
  Be2 Be 0.46990 0.08668 0.25000 1.00000
  Be3 Be 0.91332 0.53010 0.75000 1.00000
  Be4 Be 0.08768 0.08768 0.25000 1.00000
  Be5 Be 0.91232 0.91232 0.75000 1.00000
  Be6 Be 0.53010 0.91332 0.75000 1.00000
  Ir1 Ir 0.19468 0.80532 0.00000 1.00000
  Ir2 Ir 0.19468 0.80532 0.50000 1.00000
  Ir3 Ir 0.80532 0.19468 0.50000 1.00000
  Ir4 Ir 0.80532 0.19468 0.00000 1.00000
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